The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.
From transition paths to transition states and rate coefficients
Abstract
Transition states are defined as points in configuration space with the highest probability that trajectories passing through them are reactive (i.e., form transition paths between reactants and products). In the high-friction (diffusive) limit of Langevin dynamics, the resulting ensemble of transition states is shown to coincide with the separatrix formed by points of equal commitment (or splitting) probabilities for reaching the product and reactant regions. Transition states according to the new criterion can be identified directly from equilibrium trajectories, or indirectly by calculating probability densities in the equilibrium and transition-path ensembles using umbrella and transition-path sampling, respectively. An algorithm is proposed to calculate rate coefficients from the transition-path and equilibrium ensembles by estimating the frequency of transitions between reactants and products.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
Brownian motion in a field of force and the diffusion model of chemical reactions
Kramers, H. A. (1940) · Physica · doi:10.1016/s0031-8914(40)90098-2 · Cited by 8,625
Reaction-rate theory: fifty years after Kramers
Hänggi, P., Talkner, P., & Borkovec, M. (1990) · Reviews of Modern Physics · doi:10.1103/revmodphys.62.251 · Cited by 6,154
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
Bolhuis, P. G., Chandler, D., Dellago, C., & Geissler, P. L. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.082301.113146 · Cited by 1,972
Introduction to Modern Statistical Mechanics
Chandler, D., & Percus, J. K. (1988) · Physics Today · doi:10.1063/1.2811680 · Cited by 1,954
Onsager, L. (1938) · Physical Review · doi:10.1103/physrev.54.554 · Cited by 1,887
Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
Chandler, D. (1978) · The Journal of Chemical Physics · doi:10.1063/1.436049 · Cited by 1,415
Torrie, G. M., & Valleau, J. P. (1974) · Chemical Physics Letters · doi:10.1016/0009-2614(74)80109-0 · Cited by 1,404
Variational transition-state theory
Truhlar, D. G., & Garrett, B. C. (1980) · Accounts of Chemical Research · doi:10.1021/ar50156a002 · Cited by 1,328
Nonequilibrium Statistical Mechanics
(1990) · doi:10.1142/1009 · Cited by 1,322
Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
How fast-folding proteins fold
Lindorff-Larsen, K., Piana, S., Dror, R. O., & Shaw, D. E. (2011) · Science · doi:10.1126/science.1208351 · Cited by 1,980
Native contacts determine protein folding mechanisms in atomistic simulations
Best, R. B., Hummer, G., & Eaton, W. A. (2013) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1311599110 · Cited by 594
Self-citationCoarse master equations for peptide folding dynamics
Buchete, N.-V., & Hummer, G. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp0761665 · Cited by 477
Self-citationObtaining reaction coordinates by likelihood maximization
Peters, B., & Trout, B. L. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2234477 · Cited by 417
Metadata
- Authors
- Hummer, G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-01-08
- Volume
- 120
- Issue
- 2
- Pages
- 516-523
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2091983181
- Cited by
- 417
- References
- 30
- FWCI
- 6.26
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: From transition paths to transition states and rate coefficients. https://app.cochat.ai/papers/10.1063/1.1630572
- The paper
- Hummer, G. (2004). From transition paths to transition states and rate coefficients. The Journal of Chemical Physics. https://doi.org/10.1063/1.1630572
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
